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NCID-ZINC05607196

 MMsINC code: MMs02479925
Type: Neutral
Formula: C14H15N3O6S
SMILES:   s1cccc1\C=N/C1=CN(C2OC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C14H15N3O6S/c18-6-9-10(19)11(20)13(23-9)17-5-8(12(21)16-14(17)22)15-4-7-2-1-3-24-7/h1-5,9-11,13,18-20H,6H2,(H,16,21,22)/b15-4-/t9-,10+,11-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.355 g/mol  logS: -1.63909  SlogP: -1.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247983  Sterimol/B1: 2.25629  Sterimol/B2: 3.50865  Sterimol/B3: 5.2118
  Sterimol/B4: 7.005  Sterimol/L: 13.2255 
 
 Surface and Volume Properties
  Accessible surface: 513.908  Positive charged surface: 322.56  Negative charged surface: 191.348  Volume: 287.125
  Hydrophobic surface: 242.879  Hydrophilic surface: 271.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.